7KX5
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with noncovalent inhibitor Jun8-76-3A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-10-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97918 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 110.092, 52.106, 44.470 |
Unit cell angles | 90.00, 103.29, 90.00 |
Refinement procedure
Resolution | 38.270 - 2.600 |
R-factor | 0.2173 |
Rwork | 0.210 |
R-free | 0.27920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6YZ6 |
RMSD bond length | 0.005 |
RMSD bond angle | 1.338 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.640 |
High resolution limit [Å] | 2.570 | 7.050 | 2.600 |
Rmerge | 0.109 | 0.092 | 0.613 |
Rmeas | 0.130 | 0.111 | 0.729 |
Rpim | 0.069 | 0.061 | 0.388 |
Number of reflections | 7463 | 379 | 386 |
<I/σ(I)> | 6.4 | ||
Completeness [%] | 97.7 | 92.4 | 98.5 |
Redundancy | 3.5 | 3.3 | 3.4 |
CC(1/2) | 0.982 | 0.730 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 20% PEG 3000, 0.2 M NaF |